arXiv subjects

Asmita Saha

Publications and source records attributed to Asmita Saha.

3 recordsLinked to original sources

arXiv2026

Multi-ligand simultaneous docking of Carica papaya leaf phytochemicals, Carpaine and Rutin, reveals multi-mechanism inhibition of cancer proteins BCL-2 and WWP1

Cancer remains a major global health concern due to chemotherapy resistance and toxicity from high-dose treatments. To overcome these challenges, new therapeutic strategies targeting key proteins in cancer progression are essential. This study evaluates two phytochemicals, Carpaine (Car) and Rutin (Rut), from Carica papaya leaves, for their potential in enhancing cancer therapy by targeting B-cell lymphoma 2 (BCL-2) and WW domain-containing protein 1 (WWP1) proteins. We assessed their additive, allosteric, and synergistic effects using molecular docking, multi-ligand simultaneous docking (MLSD), molecular dynamics (MD) simulations, and MMPBSA analysis. Car and Rut showed an additive effect on BCL-2 by binding at distinct regions within the same pocket. MLSD revealed an improved binding affinity of -13.13 +/- 0.08 kcal/mol, compared with individual ligands or the commercial inhibitor Venetoclax. For WWP1, Car bound near the H-site and Rut near the Le-site, exhibiting an allosteric effect that increased Car's binding affinity in MLSD to -15.59 +/- 0.39 kcal/mol. Furthermore, Rut combined with bortezomib (Bort) demonstrated a synergistic interaction with WWP1. Binding energies were -7.64 +/- 0.156 kcal/mol for Bort, -10.26 +/- 0.07 kcal/mol for Rut, and -15.59 +/- 0.39 kcal/mol for MLSD, suggesting a more stable complex through synergy. These results suggest Car and Rut, particularly in combination with Bort, as promising candidates against cancer-related proteins BCL-2 and WWP1. Further experimental validation is warranted to explore their therapeutic potential.

q-bio.BM↗

arXiv2025

Quantum Dots as Functional Nanosystems for Enhanced Biomedical Applications

Quantum dots (QDs) have emerged as promising nanomaterials with unique optical and physical properties, making them highly attractive for various applications in biomedicine. This review provides a comprehensive overview of the types, modes of synthesis, characterization, applications, and recent advances of QDs in the field of biomedicine, with a primary focus on bioimaging, drug delivery, and biosensors. The unique properties of QDs, such as tunable emission spectra, long-term photostability, high quantum yield, and targeted drug delivery, hold tremendous promise for advancing diagnostics, therapeutics, and imaging techniques in biomedical research. However, several significant hurdles remain before their full potential in the biomedical field, like bioaccumulation, toxicity, and short-term stability. Addressing these hurdles is essential to effectively incorporate QDs into clinical use and enhance their influence on healthcare outcomes. Furthermore, the review conducts a critical analysis of potential QD toxicity and explores recent progress in strategies and methods to mitigate these adverse effects, such as surface modification, surface coatings, and encapsulation. By thoroughly examining current research and recent advancements, this comprehensive review offers invaluable insights into both the future possibilities and the challenges that lie ahead in fully harnessing the potential of QDs in the field of biomedicine, promising a revolution in the landscape of medical diagnostics, therapies, and imaging technologies.

physics.bio-ph↗

arXiv2025

Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action

Moringa oleifera, known for its medicinal properties, contains bioactive compounds such as polyphenols and flavonoids with diverse therapeutic potentials, including anti-cancer effects. This study investigates the efficacy of M. oleifera leaf phytochemicals in inhibiting BCL-2, a critical protein involved in cancer cell survival. For the first time, multi-ligand simultaneous docking (MLSD) has been employed to understand the anti-cancer properties of M. oleifera leaf extract. Molecular docking techniques, including single-ligand and MLSD, were used to assess binding interactions with BCL-2. Single-ligand docking revealed strong binding affinities for compounds such as niazinin, alpha carotene, hesperetin, apigenin, niaziminin B, and niazimicin A, with some compounds even surpassing Venetoclax, a commercial BCL-2 inhibitor. MLSD highlighted inter-ligand interactions among apigenin, hesperetin, and niazimicin A, exhibiting a binding affinity of -14.96 kcal/mol, indicating a synergistic effect. These results shed light on the potential synergistic effects of phytochemicals when using multi-ligand simultaneous docking, underscoring the importance of considering compound interactions in the development of therapeutic strategies.

q-bio.BM↗